benzyl (2S)-4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]-3-(trifluoromethyl)butanoate;hydrochloride

C20H20ClF6NO2 — CID 87593028

IUPACbenzyl (2S)-4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]-3-(trifluoromethyl)butanoate;hydrochloride
SMILESC[C@@H](N[C@H](C(=O)OCc1ccccc1)C(C(F)(F)F)C(F)(F)F)c1ccccc1.Cl
InChIInChI=1S/C20H19F6NO2.ClH/c1-13(15-10-6-3-7-11-15)27-16(17(19(21,22)23)20(24,25)26)18(28)29-12-14-8-4-2-5-9-14;/h2-11,13,16-17,27H,12H2,1H3;1H/t13-,16+;/m1./s1
InChIKeyLTKADGHIKKKKAJ-CACIRBSMSA-N
MW455.83 g/mol
LogP5.61
Rot. Bonds7

About benzyl (2S)-4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]-3-(trifluoromethyl)butanoate;hydrochloride

benzyl (2S)-4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]-3-(trifluoromethyl)butanoate;hydrochloride (PubChem CID 87593028) has the molecular formula C20H20ClF6NO2 and a molecular weight of 455.83 g/mol. Its IUPAC name is benzyl (2S)-4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]-3-(trifluoromethyl)butanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]-3-(trifluoromethyl)butanoate;hydrochloride
PubChem CID87593028
Molecular FormulaC20H20ClF6NO2
Molecular Weight455.83 g/mol
Exact Mass455.11
IUPAC Namebenzyl (2S)-4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]-3-(trifluoromethyl)butanoate;hydrochloride
SMILESC[C@@H](N[C@H](C(=O)OCc1ccccc1)C(C(F)(F)F)C(F)(F)F)c1ccccc1.Cl
InChIInChI=1S/C20H19F6NO2.ClH/c1-13(15-10-6-3-7-11-15)27-16(17(19(21,22)23)20(24,25)26)18(28)29-12-14-8-4-2-5-9-14;/h2-11,13,16-17,27H,12H2,1H3;1H/t13-,16+;/m1./s1
InChIKeyLTKADGHIKKKKAJ-CACIRBSMSA-N
XLogP5.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.83
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]-3-(trifluoromethyl)butanoate;hydrochloride?
The IUPAC name of benzyl (2S)-4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]-3-(trifluoromethyl)butanoate;hydrochloride (CID 87593028) is benzyl (2S)-4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]-3-(trifluoromethyl)butanoate;hydrochloride.
What is the SMILES notation for benzyl (2S)-4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]-3-(trifluoromethyl)butanoate;hydrochloride?
The canonical SMILES for benzyl (2S)-4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]-3-(trifluoromethyl)butanoate;hydrochloride is C[C@@H](N[C@H](C(=O)OCc1ccccc1)C(C(F)(F)F)C(F)(F)F)c1ccccc1.Cl.
What is the InChIKey of benzyl (2S)-4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]-3-(trifluoromethyl)butanoate;hydrochloride?
The InChIKey is LTKADGHIKKKKAJ-CACIRBSMSA-N. The full InChI is InChI=1S/C20H19F6NO2.ClH/c1-13(15-10-6-3-7-11-15)27-16(17(19(21,22)23)20(24,25)26)18(28)29-12-14-8-4-2-5-9-14;/h2-11,13,16-17,27H,12H2,1H3;1H/t13-,16+;/m1./s1.
What are the key properties of benzyl (2S)-4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]-3-(trifluoromethyl)butanoate;hydrochloride?
benzyl (2S)-4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]-3-(trifluoromethyl)butanoate;hydrochloride has a molecular weight of 455.83 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]-3-(trifluoromethyl)butanoate;hydrochloride is sourced from PubChem (CID 87593028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).